3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

C26H26ClFN8 — CID 139593294

IUPAC3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1
InChIInChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)
InChIKeyBPRAHARGXSNSSO-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.56
Rot. Bonds6

About 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 139593294) has the molecular formula C26H26ClFN8 and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID139593294
Molecular FormulaC26H26ClFN8
Molecular Weight505.00 g/mol
Exact Mass504.20
IUPAC Name3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1
InChIInChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)
InChIKeyBPRAHARGXSNSSO-UHFFFAOYSA-N
XLogP5.56
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (CID 139593294) is 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is CN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1.
What is the InChIKey of 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is BPRAHARGXSNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33).
What are the key properties of 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 505.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 139593294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).